4-(3-hydroxypropylamino)quinoline-3-carbonitrile

C13H13N3O — CID 43668972

IUPAC4-(3-hydroxypropylamino)quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1NCCCO
InChIInChI=1S/C13H13N3O/c14-8-10-9-16-12-5-2-1-4-11(12)13(10)15-6-3-7-17/h1-2,4-5,9,17H,3,6-7H2,(H,15,16)
InChIKeyIULJAJMWVJPIKU-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.90
Rot. Bonds4

About 4-(3-hydroxypropylamino)quinoline-3-carbonitrile

4-(3-hydroxypropylamino)quinoline-3-carbonitrile (PubChem CID 43668972) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-(3-hydroxypropylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-hydroxypropylamino)quinoline-3-carbonitrile
PubChem CID43668972
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name4-(3-hydroxypropylamino)quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1NCCCO
InChIInChI=1S/C13H13N3O/c14-8-10-9-16-12-5-2-1-4-11(12)13(10)15-6-3-7-17/h1-2,4-5,9,17H,3,6-7H2,(H,15,16)
InChIKeyIULJAJMWVJPIKU-UHFFFAOYSA-N
XLogP1.90
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(propylamino)quinoline-3-carbonitrile
CID 43668866
4-(4-methylpentylamino)quinoline-3-carbonitrile
CID 61038828
3-[(3-cyanoquinolin-4-yl)amino]propanamide
CID 43669033
4-(methylamino)quinoline-3-carbonitrile
CID 43668892
4-[2-(2-hydroxypropylamino)ethylamino]quinoline-3-carbonitrile
CID 104594174
4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile
CID 61463091
N-[2-[(3-cyanoquinolin-4-yl)amino]ethyl]cyclopropanecarboxamide
CID 115657281
2-[(3-cyanoquinolin-4-yl)amino]-N,N-dimethylacetamide
CID 43668990
4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]quinoline-3-carbonitrile
CID 103744302
4-(2-prop-2-enylsulfanylethylamino)quinoline-3-carbonitrile
CID 103702802
2-chloro-N-[2-[(3-cyanoquinolin-4-yl)amino]ethyl]benzamide
CID 133316214
4-[(2-chlorophenyl)methylamino]quinoline-3-carbonitrile
CID 43668942

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropylamino)quinoline-3-carbonitrile?
The IUPAC name of 4-(3-hydroxypropylamino)quinoline-3-carbonitrile (CID 43668972) is 4-(3-hydroxypropylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-hydroxypropylamino)quinoline-3-carbonitrile?
The canonical SMILES for 4-(3-hydroxypropylamino)quinoline-3-carbonitrile is N#Cc1cnc2ccccc2c1NCCCO.
What is the InChIKey of 4-(3-hydroxypropylamino)quinoline-3-carbonitrile?
The InChIKey is IULJAJMWVJPIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c14-8-10-9-16-12-5-2-1-4-11(12)13(10)15-6-3-7-17/h1-2,4-5,9,17H,3,6-7H2,(H,15,16).
What are the key properties of 4-(3-hydroxypropylamino)quinoline-3-carbonitrile?
4-(3-hydroxypropylamino)quinoline-3-carbonitrile has a molecular weight of 227.27 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 43668972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).